[QE-users] Difference in tot_magnetization and abs_magnetization
Akhil g.nair
akhilg.nair at yahoo.in
Thu Jan 4 14:58:10 CET 2024
Dear all,
I have done a vc-relax on the (Fe,Cr)B supercell system. The starting magnetizations were:
constrained_magnetization = "none" nspin = 2 starting_magnetization(1) = 0.00000e+00 starting_magnetization(2) = 2.00000e-01 starting_magnetization(3) = 0.00000e+00
for;
Cr 51.99610 Cr.UPFFe 55.84500 Fe.UPFB 10.81100 B.UPF
The final converged results showed different values for the total magnetization and absolute magnetization:
total magnetization = 78.26 Bohr mag/cell absolute magnetization = 90.63 Bohr mag/cell
I wanted to know whether this difference is fine, as in one of the FAQs, it was written these two values will be the same for ferromagnetic material.
Please help me in this regard.
Best regardsAkhil NairResearch scholarHBNI, INDIA
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